reaction

All data and methods for estimating a chemical’s heat of formation.

References

1

Albahri, Tareq A., and Abdulla F. Aljasmi. “SGC Method for Predicting the Standard Enthalpy of Formation of Pure Compounds from Their Molecular Structures.” Thermochimica Acta 568 (September 20, 2013): 46-60. doi:10.1016/j.tca.2013.06.020.

2(1,2,3,4)

Ruscic, Branko, Reinhardt E. Pinzon, Gregor von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, and Albert F. Wagner. “Active Thermochemical Tables: Thermochemistry for the 21st Century.” Journal of Physics: Conference Series 16, no. 1 (January 1, 2005): 561. doi:10.1088/1742-6596/16/1/078.

3(1,2)

Frenkelʹ, M. L, Texas Engineering Experiment Station, and Thermodynamics Research Center. Thermodynamics of Organic Compounds in the Gas State. College Station, Tex.: Thermodynamics Research Center, 1994.

thermosteam.properties.reaction.heat_of_formation(CASRN, phase_ref, Hvap_298K=None, Hfus=None, method='Any')[source]

Return a chemical’s standard-phase heat of formation. The lookup is based on CASRNs. Return None if the data is not available.

Function has data for 571 chemicals.

Parameters

CASRN (string) – CASRN [-].

Returns

Hf – Standard-state heat of formation [J/mol].

Return type

float

Other Parameters
  • method (string, optional) – The method name to use. If method is “Any”, the first available value from these methods will returned. If method is “All”, a dictionary of method results will be returned.

  • phase_ref ({‘s’, ‘l’, ‘g’}) – Reference phase.

  • Hvap_298K=None (float, optional) – Heat of vaporization [J/mol].

  • Hfus=None (float, optional) – Heat of fusion [J/mol].

Notes

Multiple sources of information are available for this function:

  • ‘API_TDB’, a compilation of heats of formation of unspecified phase. Not the original data, but as reproduced in 1. Some chemicals with duplicated CAS numbers were removed.

  • ‘ATCT_L’, the Active Thermochemical Tables version 1.112. 2

  • ‘ATCT_G’, the Active Thermochemical Tables version 1.112. 2

  • ‘TRC’, from a 1994 compilation. 3

  • ‘Other’, from NIST or calculated by Joback method.

Examples

>>> Hf(CASRN='7732-18-5')
-241820.0
thermosteam.properties.reaction.heat_of_formation_liquid(CASRN, method='Any')[source]

Return a chemical’s liquid standard phase heat of formation. The lookup is based on CASRNs. Selects the only data source available, Active Thermochemical Tables (l), if the chemical is in it. Return None if the data is not available.

Function has data for 34 chemicals.

Parameters

CASRN (string) – CASRN [-]

Returns

Hf_l – Liquid standard-state heat of formation, [J/mol]

Return type

float

Other Parameters

method (string, optional) – The method name to use. If method is “Any”, the first available value from these methods will returned. If method is “All”, a dictionary of method results will be returned.

Notes

Only one source of information is available to this function. It is:

  • ‘ATCT_L’, the Active Thermochemical Tables version 1.112. 2

Examples

>>> heat_of_formation_liquid('67-56-1')
-238400.0
thermosteam.properties.reaction.heat_of_formation_gas(CASRN, method='Any')[source]

Retrieve a chemical’s gas heat of formation. Lookup is based on CASRNs. Automatically select a data source to use if no Method is provided. Return None if the data is not available.

Prefered sources are ‘Active Thermochemical Tables (g)’ for high accuracy, and ‘TRC’ for less accuracy but more chemicals. Function has data for approximately 2000 chemicals.

Parameters

CASRN (string) – CASRN [-]

Returns

Hf_g – Gas phase heat of formation, [J/mol]

Return type

float

Other Parameters

method (string, optional) – The method name to use. If method is “Any”, the first available value from these methods will returned. If method is “All”, a dictionary of method results will be returned.

Notes

Sources are:

  • ‘ATCT_G’, the Active Thermochemical Tables version 1.112. 2

  • ‘TRC’, from a 1994 compilation. 3

Examples

>>> Hf_g('67-56-1')
-200700.0